15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C33H24N2O — CID 122469500

About 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122469500) has the molecular formula C33H24N2O and a molecular weight of 469.60 g/mol. Its IUPAC name is 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122469500
• Molecular Formula: C33H24N2O
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.22
• IUPAC Name: 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4cc5c6c(c4)nc(CC)n6-c4ccccc4O5)cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C33H24N2O/c1-2-32-34-28-20-27(21-31-33(28)35(32)29-10-6-7-11-30(29)36-31)26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-21H,2H2,1H3/i3D,4D,5D,8D,9D
• InChIKey: DHMLMHJZQNQODE-YQYLVRRTSA-N
• XLogP: 8.69
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122469500) is 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4cc5c6c(c4)nc(CC)n6-c4ccccc4O5)cc3)cc2)c([2H])c1[2H].

What is the InChIKey of 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is DHMLMHJZQNQODE-YQYLVRRTSA-N. The full InChI is InChI=1S/C33H24N2O/c1-2-32-34-28-20-27(21-31-33(28)35(32)29-10-6-7-11-30(29)36-31)26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-21H,2H2,1H3/i3D,4D,5D,8D,9D.

What are the key properties of 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 469.60 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).